2-(furan-3-yl)-1H-1,3-benzodiazol-5-amine hydrochloride

• ChemBase ID: 261719
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: c1(nc2c([nH]1)ccc(c2)N)c1cocc1.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)c1cocc1.Cl
• InChI: InChI=1S/C11H9N3O.ClH/c12-8-1-2-9-10(5-8)14-11(13-9)7-3-4-15-6-7;/h1-6H,12H2,(H,13,14);1H
• InChIKey: HNMNZPGJJFWRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-3-yl)-1H-1,3-benzodiazol-5-amine hydrochloride
• IUPAC Traditional name: 2-(furan-3-yl)-1H-1,3-benzodiazol-5-amine hydrochloride
• Synonyms: 2-(furan-3-yl)-1H-1,3-benzodiazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD12912963
• PubChem SID: 164317629
• PubChem CID: 45791875

CALCULATED PROPERTIES

• Acid pKa: 12.044518
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.80124485
• LogD (pH = 7.4): 1.5612977
• Log P: 1.5955938
• Molar Refractivity: 67.2839 cm^3
• Polarizability: 22.933022 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.287

Product Information

• Purity: 95%